CID 49775924

Methyl chloro-5-dihydroxy-methoxy-7-dimethyl-(3-methylbut-2-enyl)-4-oxo-spiro[1,3-benzodioxine-2,[?]-[?]]carboxylate

Structural Information

Molecular Formula
C33H35ClO11
SMILES
CC1=CC(=C2C(=C1)OC3([C@]4(CC(C5([C@]36C(=CC5(C4)C)C7=C[C@@H]([C@H]8[C@@]([C@@H]7OO6)(O8)CC=C(C)C)O)Cl)OC)C(=O)OC)OC2=O)O
InChI
InChI=1S/C33H35ClO11/c1-15(2)7-8-30-24-17(11-20(36)25(30)42-30)18-12-28(4)14-29(27(38)40-6)13-22(39-5)31(28,34)32(18,45-44-24)33(29)41-21-10-16(3)9-19(35)23(21)26(37)43-33/h7,9-12,20,22,24-25,35-36H,8,13-14H2,1-6H3/t20-,22?,24+,25-,28?,29-,30+,31?,32+,33?/m0/s1
InChIKey
HKLJTOFDHIFETB-JEWHPEBESA-N
Compound name
methyl (1'S,4'R,5'S,7'S,8'S,15'S)-18'-chloro-5,8'-dihydroxy-17'-methoxy-7,13'-dimethyl-5'-(3-methylbut-2-enyl)-4-oxospiro[1,3-benzodioxine-2,19'-2,3,6-trioxahexacyclo[13.3.1.01,11.04,10.05,7.013,18]nonadeca-9,11-diene]-15'-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

642.18677 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.19405 217.5
[M+Na]+ 665.17599 220.5
[M-H]- 641.17949 216.0
[M+NH4]+ 660.22059 219.6
[M+K]+ 681.14993 216.9
[M+H-H2O]+ 625.18403 202.7
[M+HCOO]- 687.18497 222.1
[M+CH3COO]- 701.20062 226.2
[M+Na-2H]- 663.16144 236.9
[M]+ 642.18622 228.0
[M]- 642.18732 228.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.